ChemSpider 2D Image | flaccidoxide-13-acetate | C24H36O5

flaccidoxide-13-acetate

  • Molecular FormulaC24H36O5
  • Average mass404.540 Da
  • Monoisotopic mass404.256287 Da
  • ChemSpider ID8748688

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,2S,3R,4Z,6E,10E,14S)-1,7,11-trimethyl-4-(propan-2-yl)-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-2,3-diyl diacetate
(1R,2S,3R,4Z,6E,10E,14S)-4-Isopropyl-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-2,3-diyl-diacetat [German] [ACD/IUPAC Name]
(1R,2S,3R,4Z,6E,10E,14S)-4-Isopropyl-1,7,11-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-2,3-diyl diacetate [ACD/IUPAC Name]
15-Oxabicyclo[12.1.0]pentadeca-4,6,10-triene-2,3-diol, 1,7,11-trimethyl-4-(1-methylethyl)-, diacetate, (1R,2S,3R,4Z,6E,10E,14S)- [ACD/Index Name]
Diacétate de (1R,2S,3R,4Z,6E,10E,14S)-4-isopropyl-1,7,11-triméthyl-15-oxabicyclo[12.1.0]pentadéca-4,6,10-triène-2,3-diyle [French] [ACD/IUPAC Name]
flaccidoxide-13-acetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL436745/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 479.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 203.0±28.8 °C
Index of Refraction: 1.511
Molar Refractivity: 113.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20514.56
ACD/KOC (pH 5.5): 42477.65
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20514.56
ACD/KOC (pH 7.4): 42477.65
Polar Surface Area: 65 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 38.4±5.0 dyne/cm
Molar Volume: 379.1±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-007  (Modified Grain method)
    Subcooled liquid VP: 1.88E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.003809
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67764 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.711E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -5.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3720
   Biowin2 (Non-Linear Model)     :   0.5672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3522
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7168
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000251 Pa (1.88E-006 mm Hg)
  Log Koa (Koawin est  ): 12.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  1.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.302 
       Mackay model           :  0.489 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 373.0659 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.643 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1043.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.582 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.395 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8729
      Log Koc:  3.941 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.363E-002  L/mol-sec
  Kb Half-Life at pH 8:      85.678  days   
  Kb Half-Life at pH 7:       2.346  years  

  Total Ka (acid-catalyzed) at 25 deg C :  2.559E-001  L/mol-sec
  Ka Half-Life at pH 7:     313.511  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.599 (BCF = 3.971e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.623E+004  hours   (1093 days)
    Half-Life from Model Lake : 2.863E+005  hours   (1.193E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000409        0.0254       1000       
   Water     2.23            900          1000       
   Soil      29.1            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 2.98e+003 hr

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